Pimelic acid(111-16-0) IR2

Product NamePimelic acid

CAS 111-16-0

Molecular FormulaC7H12O4

Molecular Weight160.17

InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

InChIKey WLJVNTCWHIRURA-UHFFFAOYSA-N

SmilesC(O)(=O)CCCCCC(O)=O

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Mass

MS-NW-1739          
pimelic acid
C7H12O4             (Mass of molecular ion:    160)

   Source Temperature: 200 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      15.0       2.4
      16.0       2.0
      17.0       2.9
      18.0       5.2
      26.0       3.6
      27.0      37.9
      28.0      13.0
      29.0      25.2
      30.0       1.7
      31.0       7.9
      35.0       1.0
      36.0       6.7
      38.0       2.8
      39.0      28.3
      40.0       5.3
      41.0      58.0
      42.0      24.9
      43.0      36.5
      44.0       3.1
      45.0      29.1
      46.0       1.0
      51.0       1.7
      53.0       5.9
      54.0       8.8
      55.0     100.0
      56.0       8.2
      57.0       6.8
      58.0       4.9
      59.0      18.4
      60.0      79.6
      61.0       2.4
      65.0       1.1
      67.0       4.8
      68.0      22.7
      69.0      15.8
      70.0       5.1
      71.0       5.8
      72.0       1.0
      73.0      33.0
      74.0       3.6
      81.0       1.7
      82.0       2.3
      83.0      58.9
      84.0       3.6
      85.0       1.7
      86.0      13.5
      87.0       6.0
      95.0       1.3
      96.0      10.6
      97.0       5.8
      98.0       2.0
      99.0       3.2
     100.0       4.5
     101.0      45.0
     102.0       2.7
     113.0       1.7
     114.0      51.1
     115.0       3.9
     116.0       1.2
     124.0      15.3
     125.0       2.0
     142.0       3.2
     143.0       2.0

90 MHz in D2O

¹H NMR	89.56 MHz
C₇ H₁₂ O₄	0.045 g : 0.5 ml D₂O
pimelic acid

    Assign.     Shift(ppm)

      A             2.364
      B             1.56
      C             1.41
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

    219.94   2.456    313
    213.06   2.379   1000
    206.44   2.306    557
    158.69   1.772     97
    151.81   1.696    281
    144.00   1.608    380
    137.31   1.534    396
    131.25   1.466    382
    126.06   1.408    211
    121.88   1.361    137
    115.19   1.287     93

in D2O